(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]butanediamide

C14H32N6O2 — CID 11120667

IUPAC(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]butanediamide
SMILESNCCCNCCCCNCCCNC(=O)[C@@H](N)CC(N)=O
InChIInChI=1S/C14H32N6O2/c15-5-3-8-18-6-1-2-7-19-9-4-10-20-14(22)12(16)11-13(17)21/h12,18-19H,1-11,15-16H2,(H2,17,21)(H,20,22)/t12-/m0/s1
InChIKeySIQBEKGDCCDZSZ-LBPRGKRZSA-N
MW316.45 g/mol
LogP-2.00
Rot. Bonds15

About (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]butanediamide

(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]butanediamide (PubChem CID 11120667) has the molecular formula C14H32N6O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]butanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]butanediamide
PubChem CID11120667
Molecular FormulaC14H32N6O2
Molecular Weight316.45 g/mol
Exact Mass316.26
IUPAC Name(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]butanediamide
SMILESNCCCNCCCCNCCCNC(=O)[C@@H](N)CC(N)=O
InChIInChI=1S/C14H32N6O2/c15-5-3-8-18-6-1-2-7-19-9-4-10-20-14(22)12(16)11-13(17)21/h12,18-19H,1-11,15-16H2,(H2,17,21)(H,20,22)/t12-/m0/s1
InChIKeySIQBEKGDCCDZSZ-LBPRGKRZSA-N
XLogP-2.00
TPSA148.29 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.45
LogP ≤ 5-2.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]butanediamide?
The IUPAC name of (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]butanediamide (CID 11120667) is (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]butanediamide.
What is the SMILES notation for (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]butanediamide?
The canonical SMILES for (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]butanediamide is NCCCNCCCCNCCCNC(=O)[C@@H](N)CC(N)=O.
What is the InChIKey of (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]butanediamide?
The InChIKey is SIQBEKGDCCDZSZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H32N6O2/c15-5-3-8-18-6-1-2-7-19-9-4-10-20-14(22)12(16)11-13(17)21/h12,18-19H,1-11,15-16H2,(H2,17,21)(H,20,22)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]butanediamide?
(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]butanediamide has a molecular weight of 316.45 g/mol, XLogP of -2.00, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]butanediamide is sourced from PubChem (CID 11120667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).